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Showing structure for FDB010998 (3-Feruloyl-4-caffeoylquinic acid)
131751357 -OEChem-09042105043D 64 66 0 1 0 0 0 0 0999 V2000 1.6844 0.3638 1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 -1.0483 -1.9392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.4519 0.9265 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -0.1678 -3.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6889 -4.4913 -0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 -3.9976 1.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 0.0824 2.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 0.5128 -1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 3.5425 -0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 -2.1249 2.3906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 4.3183 -2.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 -1.0531 2.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 -2.2212 0.1342 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0270 -0.6260 0.3281 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1877 -0.2588 -1.1502 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5960 -2.0173 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 -0.4392 -1.6252 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1674 -1.8466 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 -3.6436 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 0.6145 2.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -0.5372 -2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 1.6585 2.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 -1.4856 -2.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 2.8591 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 -2.0437 -2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 3.2411 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 -1.7850 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 3.2128 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 3.6305 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -2.0786 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6643 -1.2471 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 3.5740 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 3.9915 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 -1.8342 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -1.0029 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 3.9634 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4168 -1.2964 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 3.1331 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -0.6344 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.8035 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 -2.1744 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 -2.7671 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 0.2967 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.5620 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 -1.8911 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 -1.6382 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -0.2737 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -5.4272 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 1.4393 3.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -1.7372 -3.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 3.6235 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 -2.7305 -3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 2.9202 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 3.6554 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 -2.5184 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 -1.0125 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 4.2915 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1777 -0.5832 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 -2.4757 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4635 4.5559 -3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -0.6807 2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 3.1608 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 3.8302 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 2.0980 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 46 1 0 0 0 0 4 17 1 0 0 0 0 4 47 1 0 0 0 0 5 19 1 0 0 0 0 5 48 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 32 1 0 0 0 0 9 38 1 0 0 0 0 10 34 1 0 0 0 0 10 59 1 0 0 0 0 11 36 1 0 0 0 0 11 60 1 0 0 0 0 12 37 1 0 0 0 0 12 61 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 53 1 0 0 0 0 29 33 2 0 0 0 0 29 54 1 0 0 0 0 30 34 1 0 0 0 0 30 55 1 0 0 0 0 31 35 2 0 0 0 0 31 56 1 0 0 0 0 32 36 2 0 0 0 0 33 36 1 0 0 0 0 33 57 1 0 0 0 0 34 37 2 0 0 0 0 35 37 1 0 0 0 0 35 58 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751357 > <PUBCHEM_CONFORMER_RMSD> 1.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 10 63 111 4 137 85 91 109 62 100 73 47 66 56 127 135 55 86 123 132 122 45 72 70 124 50 116 90 21 104 89 29 38 120 1 34 74 49 54 36 12 8 128 65 121 26 113 126 22 96 24 79 83 58 30 125 60 80 102 59 75 43 77 68 118 130 76 103 7 139 94 17 35 115 32 44 117 129 39 92 19 25 105 18 40 69 78 97 3 64 93 112 136 20 52 107 61 81 14 57 110 88 5 46 33 98 42 87 119 6 95 114 82 27 37 48 16 101 53 71 99 51 41 84 23 15 31 108 13 138 11 106 133 9 131 28 67 134 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.43 10 -0.53 11 -0.53 12 -0.53 13 0.34 14 0.28 15 0.28 17 0.28 19 0.66 2 -0.43 20 0.71 21 0.71 22 -0.14 23 -0.14 24 -0.18 25 -0.18 26 0.03 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 0.08 35 -0.15 36 0.08 37 0.08 38 0.28 4 -0.68 46 0.4 47 0.4 48 0.5 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.57 60 0.45 61 0.45 7 -0.57 8 -0.57 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 donor 1 11 donor 1 12 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 5 6 19 anion 6 13 14 15 16 17 18 rings 6 26 28 29 32 33 36 rings 6 27 30 31 34 35 37 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 80 > <PUBCHEM_CONFORMER_ID> 07DA5DBD00000002 > <PUBCHEM_MMFF94_ENERGY> 117.271 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.275 > <PUBCHEM_SHAPE_FINGERPRINT> 10119406 146 16618697403560818006 11421498 54 18337406963071477702 11991303 11 17185329642613012518 12156800 1 17909862884143294397 12160290 23 17767130804301055438 12422481 6 18058716026905988192 12633257 1 17318135653722880937 12788726 201 18193572081277114726 133893 2 18057023921006644679 13965767 371 17560231560959363145 19315092 285 16482139540737180199 20101258 96 18269259197731713910 20600515 1 17171762961931803318 20764821 26 17975975684986740870 3493558 16 13488223245825455825 35225 105 17761180260567818597 445580 8 17910105043290330281 550186 83 17115853843462941027 > <PUBCHEM_SHAPE_MULTIPOLES> 711.59 7.61 6.38 3.2 10.87 0.42 -0.08 -2.94 -2.29 -7.8 0.69 0.44 0.41 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 1530.332 > <PUBCHEM_SHAPE_VOLUME> 388 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010998 (3-Feruloyl-4-caffeoylquinic acid)
